About 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one
4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one (PubChem CID 159578266) has the molecular formula C58H48Cl2N10O4
and a molecular weight of 1019.99 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one |
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| PubChem CID | 159578266 |
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| Molecular Formula | C58H48Cl2N10O4 |
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| Molecular Weight | 1019.99 g/mol |
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| Exact Mass | 1018.32 |
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| IUPAC Name | 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one |
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| SMILES | [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C |
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| InChI | InChI=1S/C37H32ClN5O3.C21H16ClN5O/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)13-9-26;1-12-6-19-14(8-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)13-4-5-26(3)20(28)7-13/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3 |
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| InChIKey | MIRJLCHWNQXOCV-UHFFFAOYSA-N |
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| XLogP | 12.61 |
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| TPSA | 136.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1019.99 |
| LogP ≤ 5 | 12.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one (CID 159578266) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.
What is the InChIKey of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?
The InChIKey is MIRJLCHWNQXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O3.C21H16ClN5O/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)13-9-26;1-12-6-19-14(8-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)13-4-5-26(3)20(28)7-13/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3.
What are the key properties of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?
4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one has a molecular weight of 1019.99 g/mol, XLogP of 12.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 159578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).